Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.4741,-2.4655,-.4058;-3.415,-1.3934,-.6192;.4054,.8905,-.7959;1.1618,1.6721,.2728;-1.0848,1.2171,-.8608;2.6765,1.495,.218;-1.872,.9309,.4165;3.1596,.0879,.5502;-1.7806,-.5164,.9009;4.6772,-.0204,.5638;-2.3214,-1.4841,-.1141;.8464,1.1127,-1.7733;.5438,-.1847,-.6499;.9254,2.7358,.1617;.8072,1.3896,1.2699;-1.2073,2.2764,-1.1071;-1.5331,.6685,-1.6955;3.0396,1.7783,-.7765;3.1398,2.1985,.9176;-2.9206,1.1919,.2574;-1.5241,1.5765,1.2257;2.7539,-.6293,-.1687;2.7638,-.2067,1.5278;-2.3852,-.6294,1.8057;-.758,-.7763,1.1742;5.1176,.6541,1.3013;5.1027,.2361,-.4088;5.0068,-1.0318,.8074;-1.8697,-3.0631,-1.0603; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 638.3780433899 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.224e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.182 sec 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.4741,-2.4655,-.4058;-3.415,-1.3934,-.6192;.4054,.8905,-.7959;1.1618,1.6721,.2728;-1.0848,1.2171,-.8608;2.6765,1.495,.218;-1.872,.9309,.4165;3.1596,.0879,.5502;-1.7806,-.5164,.9009;4.6772,-.0204,.5638;-2.3214,-1.4841,-.1141;.8464,1.1127,-1.7733;.5438,-.1848,-.6499;.9254,2.7358,.1617;.8072,1.3896,1.2699;-1.2073,2.2764,-1.1071;-1.5331,.6685,-1.6955;3.0396,1.7783,-.7765;3.1398,2.1985,.9176;-2.9206,1.1919,.2574;-1.5241,1.5765,1.2257;2.7539,-.6293,-.1687;2.7638,-.2067,1.5278;-2.3852,-.6294,1.8057;-.758,-.7763,1.1742;5.1176,.6541,1.3013;5.1027,.2361,-.4088;5.0068,-1.0318,.8074;-1.8697,-3.0631,-1.0603; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.4741,-2.4655,-.4058;-3.415,-1.3934,-.6192;.4054,.8905,-.7959;1.1618,1.6721,.2728;-1.0848,1.2171,-.8608;2.6765,1.495,.218;-1.872,.9309,.4165;3.1596,.0879,.5502;-1.7806,-.5164,.9009;4.6772,-.0204,.5638;-2.3214,-1.4841,-.1141;.8464,1.1127,-1.7733;.5438,-.1847,-.6499;.9254,2.7358,.1617;.8072,1.3896,1.2699;-1.2073,2.2764,-1.1071;-1.5331,.6685,-1.6955;3.0396,1.7783,-.7765;3.1398,2.1985,.9176;-2.9206,1.1919,.2574;-1.5241,1.5765,1.2257;2.7539,-.6293,-.1687;2.7638,-.2067,1.5278;-2.3852,-.6294,1.8057;-.758,-.7763,1.1742;5.1176,.6541,1.3013;5.1027,.2361,-.4088;5.0068,-1.0318,.8074;-1.8697,-3.0631,-1.0603; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1796 GEPOL Volume 1246.5896 GEPOL Surface-area 799.2475 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.35711728 638.37804339 -1142.73516067 -1949.61757457 806.88241390 -0.01728146 -1006.30331956 501.94620228 2.00480313 43.999988291542 43.999988291542 87.999976583084 -49.761741100277 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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109.3493 109.4835 109.5386 109.9604 110.0858 110.4746 110.7738 110.9410 111.3445 111.5080 111.7212 112.2194 112.2729 112.5601 112.8099 113.3789 113.5036 113.8034 113.8346 114.0759 114.4239 114.5536 114.7493 114.8646 115.0867 115.2667 115.6257 115.7118 116.0421 116.4699 116.7771 117.0106 117.1842 117.7231 117.8607 117.8788 118.2163 118.5425 118.9427 119.3366 119.4725 119.6492 120.2066 120.2880 120.6537 121.0445 121.2050 121.2831 121.6417 121.8341 122.0379 122.3152 122.4839 123.0893 123.4542 123.5613 123.8596 124.8363 125.2429 125.5344 126.1380 126.7699 127.1160 127.4406 127.8510 128.1043 128.6281 128.6770 129.0770 129.3625 129.8567 130.3805 130.9250 131.1132 131.1992 131.2850 132.0434 132.5914 132.7803 133.6260 133.9205 134.2487 134.3636 134.9148 135.2974 135.4554 136.1846 136.3974 136.5675 136.7994 137.1941 137.4358 137.8084 138.2910 138.4633 138.8501 139.0611 139.3048 139.5132 140.3933 140.6323 141.8223 141.9880 142.2017 142.4662 143.2693 143.9053 144.1911 145.2259 146.2311 146.5473 146.6896 147.5917 148.4918 148.7541 149.1011 149.2302 149.5137 149.9556 150.5658 151.0432 151.4673 151.9549 152.6608 152.8419 152.9286 153.3041 153.3626 153.4708 153.5926 153.9452 154.0691 154.4722 154.9046 155.0366 155.2247 155.6155 155.6910 156.2661 156.8185 157.1504 157.6460 157.9631 158.3055 158.3659 158.5979 159.0817 159.3989 159.5579 160.3881 160.7174 160.8377 162.6976 166.4373 167.7489 170.0380 175.6619 175.9187 178.4159 178.7341 180.1074 181.8899 184.4657 186.1051 189.6992 189.8193 192.6381 196.1223 201.1509 205.2667 207.1412 636.9452 637.6499 638.2732 640.2713 640.9903 641.8943 643.5183 643.9627 646.0403 1197.0568 1200.1409 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.297756 -0.459487 -0.110978 -0.132581 -0.166164 -0.135133 -0.150088 -0.072246 -0.125321 -0.284857 0.392885 0.077523 0.057932 0.074907 0.062457 0.077439 0.081196 0.058114 0.069819 0.087126 0.085095 0.056978 0.053802 0.116364 0.082764 0.078021 0.078747 0.089216 0.254225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 8.2978 8.4595 6.1110 6.1326 6.1662 6.1351 6.1501 6.0722 6.1253 6.2849 5.6071 0.9225 0.9421 0.9251 0.9375 0.9226 0.9188 0.9419 0.9302 0.9129 0.9149 0.9430 0.9462 0.8836 0.9172 0.9220 0.9213 0.9108 0.7458 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2978 -0.4595 -0.1110 -0.1326 -0.1662 -0.1351 -0.1501 -0.0722 -0.1253 -0.2849 0.3929 0.0775 0.0579 0.0749 0.0625 0.0774 0.0812 0.0581 0.0698 0.0871 0.0851 0.0570 0.0538 0.1164 0.0828 0.0780 0.0787 0.0892 0.2542 2.1720 2.0337 3.8391 3.8862 3.8988 3.9021 3.9002 3.8506 3.8345 3.9508 4.2027 1.0110 1.0124 1.0110 1.0073 1.0083 1.0141 1.0094 1.0088 1.0204 1.0063 1.0068 1.0074 1.0099 1.0189 1.0013 1.0003 1.0036 0.9969 2.1720 2.0337 3.8391 3.8862 3.8988 3.9021 3.9002 3.8506 3.8345 3.9508 4.2027 1.0110 1.0124 1.0110 1.0073 1.0083 1.0141 1.0094 1.0088 1.0204 1.0063 1.0068 1.0074 1.0099 1.0189 1.0013 1.0003 1.0036 0.9969 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2295 0.9308 1.9463 0.9164 0.9286 1.0001 1.0051 0.9465 1.0055 1.0092 0.9342 1.0049 1.0158 0.9347 1.0076 1.0058 0.9232 1.0049 1.0041 0.9401 0.9989 0.9997 0.9572 0.9689 0.9967 0.9978 0.9949 1.0004 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.010895156 -504.368012437228 16.66399 -15.79592 0.86807 8.77728 -8.87151 -0.09423 2.59182 -2.27176 0.32006 0.92998 2.36381